Oxypeucedanin

C16H14O5CAS 737-52-0286.28 g/mol

Open in Covalent MOL file
OOOOO
EpoxideEther

Properties

Molecular formula
C16H14O5
Molar mass
286.28 g/mol
Exact mass
286.0841 Da
logP
3.10Crippen estimate
Polar surface area
65.1 Ų
H-bond donors / acceptors
0 / 5
Rotatable bonds
3
Stereocentres
Sin SMILES atom order

Hazards

Warning
Irritant (GHS07)

Aggregated from 15 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, P501

Identifiers

CAS number
737-52-0
SMILES
CC1([C@@H](O1)COC2=C3C=CC(=O)OC3=CC4=C2C=CO4)C
InChIKey
QTAGQHZOLRFCBU-ZDUSSCGKSA-N
InChI
InChI=1S/C16H14O5/c1-16(2)13(21-16)8-19-15-9-3-4-14(17)20-12(9)7-11-10(15)5-6-18-11/h3-7,13H,8H2,1-2H3/t13-/m0/s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Work with Oxypeucedanin

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

(+)-Oxypeucedanin hydrate2643-85-865 % similar Byakangelicol26091-79-263 % similar Bergapten484-20-857 % similar Isoimperatorin482-45-156 % similar Bergamottin7380-40-750 % similar Bergaptol486-60-248 % similar Notopterol88206-46-648 % similar (+)-Heraclenol31575-93-638 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Phenoxyacetic anhydride14316-61-1 (+)-Heraclenin2880-49-1 Sakuranetin2957-21-3 Dibenzyl pyrocarbonate31139-36-3 Brazilin474-07-7 Isosakuranetin480-43-3 Guacetisal55482-89-8 Licochalcone B58749-23-8

Elsewhere

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